| PUBCHEM ID |
101600076
|
| UNII |
NJ101O0321
|
| Preferred Term |
GANOLUCIDIC ACID D
|
| CAS |
102607-22-7
|
| INCHIKEY |
AUAXRALNWSHMRJ-YCEDVEOHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@H](/C=C(\C)/C(O)=O)O)[C@@H](C[C@@H]1O)[C@@](C)(C2)[C@]1(C)C(CC[C@@H](C1(C)C)[C@]3(C)CCC1=O)=C3C2=O
|
| Total Surface Area |
365,71
|
| Relative PSA |
0,21443
|
| TPSA |
111,9
|
| cLogS |
-4,833
|
| MW |
500,673
|
| cLogP |
4,7067
|
| H-Acceptors |
6
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-1,4324
|
| DrugScore |
0,162457271993779
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,9326
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,3334
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1836
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9681
|
| Carcinogenicity (Three-class) |
Non-required
|
